(4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one

C12H13NO — CID 98116106

IUPAC(4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one
SMILESO=C1CCC[C@H]2c3ccccc3N[C@H]12
InChIInChI=1S/C12H13NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,9,12-13H,3,5,7H2/t9-,12-/m0/s1
InChIKeyCQMLTSHTBPUSJD-CABZTGNLSA-N
MW187.24 g/mol
LogP2.32
Rot. Bonds

About (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one

(4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one (PubChem CID 98116106) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one.

Molecular Properties

Compound Name(4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one
PubChem CID98116106
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one
SMILESO=C1CCC[C@H]2c3ccccc3N[C@H]12
InChIInChI=1S/C12H13NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,9,12-13H,3,5,7H2/t9-,12-/m0/s1
InChIKeyCQMLTSHTBPUSJD-CABZTGNLSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5a,7,8,9,10,10a-hexahydro-5H-cyclohepta[b]indol-6-one
CID 131876341
(4aR)-2,3,4,4a,9,9a-hexahydro-1H-carbazole
CID 143386629
(2R)-2-[(1R)-2-oxocyclopentyl]-4H-1,4-benzothiazin-3-one
CID 2443133
2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one
CID 162998169
tricyclo[5.4.0.02,6]undeca-1(11),7,9-trien-3-one
CID 130027584
(10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole
CID 129109613
2-(4-fluorobenzoyl)-4,4a,9,9a-tetrahydro-3H-pyrido[3,4-b]indol-1-one
CID 70895057
(6aR,10aS)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine
CID 100962245
(4aS,9aS)-9-methyl-2,3,4a,9a-tetrahydro-1H-carbazol-4-one
CID 93476786
4,6,7,7a,12,12a-hexahydroindolo[2,3-a]quinolizine
CID 18963254
(4S)-4-[(1R)-2-oxocyclopentyl]azetidin-2-one
CID 93233730
(4R)-4-[(1S)-2-oxocyclopentyl]azetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one?
The IUPAC name of (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one (CID 98116106) is (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one.
What is the SMILES notation for (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one?
The canonical SMILES for (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one is O=C1CCC[C@H]2c3ccccc3N[C@H]12.
What is the InChIKey of (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one?
The InChIKey is CQMLTSHTBPUSJD-CABZTGNLSA-N. The full InChI is InChI=1S/C12H13NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,9,12-13H,3,5,7H2/t9-,12-/m0/s1.
What are the key properties of (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one?
(4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one is sourced from PubChem (CID 98116106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).